78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne

C85H52 — CID 135083009

IUPAC78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne
SMILESCCC1(C)C#CC#CC2(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#CC7(C#CC#CC8(C#CC#CC9(C#CC#CC%10(C#CC#CC%11(C#CC#CC%12(C#CC#C1)CC%12)CC%11)CC%10)CC9)CC8)CC7)CC6)CC5)CC4)CC3)CC2
InChIInChI=1S/C85H52/c1-3-74(2)28-4-6-30-75(52-53-75)32-8-10-34-77(56-57-77)36-12-14-38-79(60-61-79)40-16-18-42-81(64-65-81)44-20-22-46-83(68-69-83)48-24-26-50-85(72-73-85)51-27-25-49-84(70-71-84)47-23-21-45-82(66-67-82)43-19-17-41-80(62-63-80)39-15-13-37-78(58-59-78)35-11-9-33-76(54-55-76)31-7-5-29-74/h3,52-73H2,1-2H3
InChIKeyIFACBJRCKCVMKQ-UHFFFAOYSA-N
MW1073.35 g/mol
LogP10.08
Rot. Bonds1

About 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne

78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne (PubChem CID 135083009) has the molecular formula C85H52 and a molecular weight of 1073.35 g/mol. Its IUPAC name is 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne.

Molecular Properties

Compound Name78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne
PubChem CID135083009
Molecular FormulaC85H52
Molecular Weight1073.35 g/mol
Exact Mass1072.41
IUPAC Name78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne
SMILESCCC1(C)C#CC#CC2(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#CC7(C#CC#CC8(C#CC#CC9(C#CC#CC%10(C#CC#CC%11(C#CC#CC%12(C#CC#C1)CC%12)CC%11)CC%10)CC9)CC8)CC7)CC6)CC5)CC4)CC3)CC2
InChIInChI=1S/C85H52/c1-3-74(2)28-4-6-30-75(52-53-75)32-8-10-34-77(56-57-77)36-12-14-38-79(60-61-79)40-16-18-42-81(64-65-81)44-20-22-46-83(68-69-83)48-24-26-50-85(72-73-85)51-27-25-49-84(70-71-84)47-23-21-45-82(66-67-82)43-19-17-41-80(62-63-80)39-15-13-37-78(58-59-78)35-11-9-33-76(54-55-76)31-7-5-29-74/h3,52-73H2,1-2H3
InChIKeyIFACBJRCKCVMKQ-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.35
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne?
The IUPAC name of 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne (CID 135083009) is 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne.
What is the SMILES notation for 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne?
The canonical SMILES for 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne is CCC1(C)C#CC#CC2(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#CC7(C#CC#CC8(C#CC#CC9(C#CC#CC%10(C#CC#CC%11(C#CC#CC%12(C#CC#C1)CC%12)CC%11)CC%10)CC9)CC8)CC7)CC6)CC5)CC4)CC3)CC2.
What is the InChIKey of 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne?
The InChIKey is IFACBJRCKCVMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H52/c1-3-74(2)28-4-6-30-75(52-53-75)32-8-10-34-77(56-57-77)36-12-14-38-79(60-61-79)40-16-18-42-81(64-65-81)44-20-22-46-83(68-69-83)48-24-26-50-85(72-73-85)51-27-25-49-84(70-71-84)47-23-21-45-82(66-67-82)43-19-17-41-80(62-63-80)39-15-13-37-78(58-59-78)35-11-9-33-76(54-55-76)31-7-5-29-74/h3,52-73H2,1-2H3.
What are the key properties of 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne?
78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne has a molecular weight of 1073.35 g/mol, XLogP of 10.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 78-ethyl-78-methylundecaspiro[2.4.28.4.215.4.222.4.229.4.236.4.243.4.250.4.257.4.264.4.271.93]dooctaconta-4,6,11,13,18,20,25,27,32,34,39,41,46,48,53,55,60,62,67,69,74,76,79,81-tetracosayne is sourced from PubChem (CID 135083009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).